Details of the Drug

General Information of Drug (ID: DM7X5BP)

Drug Name
1-amino-4-methoxyanthracene-9,10-dione
Synonyms
1-Amino-4-methoxyanthraquinone; 1-amino-4-methoxyanthracene-9,10-dione; 116-83-6; 4-Methoxy-1-anthraquinonylamine; 1-Amino-4-methoxy-9,10-anthraquinone; UNII-BCH9T82ZKZ; NSC 84162; BCH9T82ZKZ; BRN 2218945; ANTHRAQUINONE, 1-AMINO-4-METHOXY-; CHEMBL600008; 9,10-Anthracenedione, 1-amino-4-methoxy- (9CI); NSC84162; AC1L1QQQ; cid_8321; 9, 1-amino-4-methoxy-; MLS000585344; 1-Methoxy-4-aminoanthraquinone; SCHEMBL2303569; CTK4A9995; DTXSID40151262; KXOGXZAXERYOTC-UHFFFAOYSA-N; HMS2536C23; ZINC3874026; NSC-84162; BDBM50306771; AKOS001666411
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 253.25
Logarithm of the Partition Coefficient (xlogp) 2.7
Rotatable Bond Count (rotbonds) 1
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C15H11NO3
IUPAC Name
1-amino-4-methoxyanthracene-9,10-dione
Canonical SMILES
COC1=C2C(=C(C=C1)N)C(=O)C3=CC=CC=C3C2=O
InChI
InChI=1S/C15H11NO3/c1-19-11-7-6-10(16)12-13(11)15(18)9-5-3-2-4-8(9)14(12)17/h2-7H,16H2,1H3
InChIKey
KXOGXZAXERYOTC-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
8321
CAS Number
116-83-6
TTD ID
D02XMQ

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Adenosine A2a receptor (ADORA2A) TTM2AOE AA2AR_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Structure-based discovery of novel chemotypes for adenosine A(2A) receptor antagonists. J Med Chem. 2010 Feb 25;53(4):1799-809.